(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide

C23H22F3N5O5 — CID 46223994

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC(F)(F)F)C4)C2=O)cc1
InChIInChI=1S/C23H22F3N5O5/c24-23(25,26)11-30-10-13-3-6-15(9-16(13)21(30)34)31-7-8-36-18(22(31)35)17(32)20(33)29-14-4-1-12(2-5-14)19(27)28/h1-6,9,17-18,32H,7-8,10-11H2,(H3,27,28)(H,29,33)/t17-,18-/m1/s1
InChIKeyMTSRCRPHOQEEEV-QZTJIDSGSA-N
MW505.45 g/mol
LogP1.22
Rot. Bonds6

About (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide

(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide (PubChem CID 46223994) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide
PubChem CID46223994
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC(F)(F)F)C4)C2=O)cc1
InChIInChI=1S/C23H22F3N5O5/c24-23(25,26)11-30-10-13-3-6-15(9-16(13)21(30)34)31-7-8-36-18(22(31)35)17(32)20(33)29-14-4-1-12(2-5-14)19(27)28/h1-6,9,17-18,32H,7-8,10-11H2,(H3,27,28)(H,29,33)/t17-,18-/m1/s1
InChIKeyMTSRCRPHOQEEEV-QZTJIDSGSA-N
XLogP1.22
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide?
The IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide (CID 46223994) is (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)C(=O)N(CC(F)(F)F)C4)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide?
The InChIKey is MTSRCRPHOQEEEV-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c24-23(25,26)11-30-10-13-3-6-15(9-16(13)21(30)34)31-7-8-36-18(22(31)35)17(32)20(33)29-14-4-1-12(2-5-14)19(27)28/h1-6,9,17-18,32H,7-8,10-11H2,(H3,27,28)(H,29,33)/t17-,18-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide?
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide has a molecular weight of 505.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetamide is sourced from PubChem (CID 46223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).